| IPAD-DB ID | S00108 |
| Name | Hoechst33342 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 7 H 2 8 N 6 O |
| Molecular Weight | 452.6g/mol |
| IUPAC Name | 2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole |
| InChI | InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11, 16-17H, 3, 12-15H2, 1-2H3, (H, 28, 30)(H, 29, 31) |
| InChIKey | PRDFBSVERLRRMY-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C |
| PubChem CID | 1464 |
| DrugBank Accession Number | - |
| CAS Registry Number | 23491-52-3 |
| Molecular Weight(Computed by SwissADME) | 452.55 |
| Hac(Computed by SwissADME) | 34 |
| Volume(Computed by ADMETlab 2.0) | 469.979 |
| Density(Computed by ADMETlab 2.0) | 0.962 |
| nRing(Computed by ADMETlab 2.0) | 6 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 32 |
| Flexibility(Computed by ADMETlab 2.0) | 0.156 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.993 |
| LogD(Computed by ADMETlab 2.0) | 4.338 |
| logP(Computed by ADMETlab 2.0) | 5.075 |
| TPSA(Computed by SwissADME) | 73.07 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.76 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |